Phellodensin C
PubChem CID: 11036082
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| Compound Synonyms | Phellodensin C, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFOTZGWNITYXGY-CXRLMVSZSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.0 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.704 |
| Compound Name | Phellodensin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7316014888888893 |
| Inchi | InChI=1S/C20H20O7/c1-20(2,25)14-7-11-13(26-14)8-12(22)15-16(23)17(24)18(27-19(11)15)9-3-5-10(21)6-4-9/h3-6,8,14,17-18,21-22,24-25H,7H2,1-2H3/t14?,17-,18+/m0/s1 |
| Smiles | CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients